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MMsINC code: MMs01633050

Type: Neutral
Formula: C₁₅H₂₄N₄O₄S

SMILES:

S(=O)(=O)(NCCN(C)C)c1cc([N+](=O)[O-])c(NC2CCCC2)cc1

InChI:

InChI=1/C15H24N4O4S/c1-18(2)10-9-16-24(22,23)13-7-8-14(15(11-13)19(20)21)17-12-5-3-4-6-12/h7-8,11-12,16-17H,3-6,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.59 kcal/mol

Physical Properties
Molecular Weight: 356.447 g/mol	logS: -2.66336	SlogP: 1.7892	Reactive groups: 0

Topological Properties
Globularity: 0.0785076	Sterimol/B1: 2.72909	Sterimol/B2: 3.15325	Sterimol/B3: 5.95574
Sterimol/B4: 7.11338	Sterimol/L: 17.4283

Surface and Volume Properties
Accessible surface: 607.153	Positive charged surface: 404.708	Negative charged surface: 202.445	Volume: 322.25
Hydrophobic surface: 444.137	Hydrophilic surface: 163.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01633051
ENAMINE-ZINC05688221